Theoretical Modeling Of Vibrational Spectra In The Liquid Phase

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Theoretical Modeling of Vibrational Spectra in the Liquid Phase

Author : Martin Thomas
Publisher : Springer
ISBN 13 : 331949628X
Total Pages : 212 pages
Book Rating : 4.3/5 (194 download)

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Book Synopsis Theoretical Modeling of Vibrational Spectra in the Liquid Phase by : Martin Thomas

Download or read book Theoretical Modeling of Vibrational Spectra in the Liquid Phase written by Martin Thomas and published by Springer. This book was released on 2016-12-24 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Publications of the National Institute of Standards and Technology ... Catalog

Author : National Institute of Standards and Technology (U.S.)
Publisher :
ISBN 13 :
Total Pages : 1162 pages
Book Rating : 4.3/5 (243 download)

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Book Synopsis Publications of the National Institute of Standards and Technology ... Catalog by : National Institute of Standards and Technology (U.S.)

Download or read book Publications of the National Institute of Standards and Technology ... Catalog written by National Institute of Standards and Technology (U.S.) and published by . This book was released on 1994 with total page 1162 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Glassy Disordered Systems: Glass Formation And Universal Anomalous Low-energy Properties (Soft Modes)

Author : Michael I Klinger
Publisher : World Scientific
ISBN 13 : 9814407496
Total Pages : 339 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Glassy Disordered Systems: Glass Formation And Universal Anomalous Low-energy Properties (Soft Modes) by : Michael I Klinger

Download or read book Glassy Disordered Systems: Glass Formation And Universal Anomalous Low-energy Properties (Soft Modes) written by Michael I Klinger and published by World Scientific. This book was released on 2013-03-14 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present book describes the fundamental features of glassy disordered systems at high temperatures (close to the liquid-to-glass transition) and for the first time in a book, the universal anomalous properties of glasses at low energies (i.e. temperatures/frequencies lower than the Debye values) are depicted. Several important theoretical models for both the glass formation and the universal anomalous properties of glasses are described and analyzed. The origin and main features of soft atomic-motion modes and their excitations, as well as their role in the anomalous properties, are considered in detail. It is shown particularly that the soft-mode model gives rise to a consistent description of the anomalous properties. Additional manifestations of the soft modes in glassy phenomena are described. Other models of the anomalous glassy properties can be considered as limit cases of the soft-mode model for either very low or moderately low temperatures/frequencies.

Molecular Modeling Theory

Author : Randall T. Cygan
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 1501508725
Total Pages : 544 pages
Book Rating : 4.5/5 (15 download)

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Book Synopsis Molecular Modeling Theory by : Randall T. Cygan

Download or read book Molecular Modeling Theory written by Randall T. Cygan and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.

Chiroptical Spectroscopy

Author : Prasad L. Polavarapu
Publisher : CRC Press
ISBN 13 : 1315357194
Total Pages : 298 pages
Book Rating : 4.3/5 (153 download)

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Book Synopsis Chiroptical Spectroscopy by : Prasad L. Polavarapu

Download or read book Chiroptical Spectroscopy written by Prasad L. Polavarapu and published by CRC Press. This book was released on 2016-10-03 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD), optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational Raman optical activity (VROA). For each technique, the text presents experimental methods for measurements and theoretical methods for analyzing the experimental data. It also includes a set of experiments that can be adopted for undergraduate teaching laboratories. Each chapter is written in an easy-to-follow format for novice readers, with necessary theoretical formalism in appendices for advanced readers.

Disordered Semiconductors

Author : Marc A. Kastner
Publisher : Springer Science & Business Media
ISBN 13 : 1461318416
Total Pages : 764 pages
Book Rating : 4.4/5 (613 download)

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Book Synopsis Disordered Semiconductors by : Marc A. Kastner

Download or read book Disordered Semiconductors written by Marc A. Kastner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: Twenty-four years ago, Hellmut Fritzsche came to our laboratory to evaluate our work in amorphous materials. He came many times, sometimes bringing his violin to play with our youngest son, to talk, to help, to discover, and to teach. The times with him were always exciting and rewarding. There was a camaraderie in the early years that has continued and a friendship that has deepened among Iris and me and Hellmut, Sybille and their children. The vision that Hellmut Fritzsche shared with me, the many important contributions he made, the science that he helped so firmly to establish, the courage he showed in the time of our adversity, and the potential that he recognized put all of us in the amorphous field, not only his close friends and collaborators, in his debt. He helped make a science out of intuition, and played an important role not only in the experimental field but also in the basic theoretical aspects. It has been an honor to work with Hellmut through the years.

Scientific and Technical Aerospace Reports

Author :
Publisher :
ISBN 13 :
Total Pages : 892 pages
Book Rating : 4.:/5 (31 download)

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Book Synopsis Scientific and Technical Aerospace Reports by :

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Advances in Density Functional Theory and Beyond for Computational Chemistry

Author : Wei Hu
Publisher : Frontiers Media SA
ISBN 13 : 2889713008
Total Pages : 116 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Advances in Density Functional Theory and Beyond for Computational Chemistry by : Wei Hu

Download or read book Advances in Density Functional Theory and Beyond for Computational Chemistry written by Wei Hu and published by Frontiers Media SA. This book was released on 2021-09-13 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Technical Reports Awareness Circular : TRAC.

Author :
Publisher :
ISBN 13 :
Total Pages : 322 pages
Book Rating : 4.E/5 ( download)

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Book Synopsis Technical Reports Awareness Circular : TRAC. by :

Download or read book Technical Reports Awareness Circular : TRAC. written by and published by . This book was released on 1989 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Advances in Chemical Physics, Volume 17

Author : Ilya Prigogine
Publisher : John Wiley & Sons
ISBN 13 : 0470144025
Total Pages : 298 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Advances in Chemical Physics, Volume 17 by : Ilya Prigogine

Download or read book Advances in Chemical Physics, Volume 17 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Optical Spectroscopy and Computational Methods in Biology and Medicine

Author : Malgorzata Baranska
Publisher : Springer Science & Business Media
ISBN 13 : 9400778325
Total Pages : 540 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Optical Spectroscopy and Computational Methods in Biology and Medicine by : Malgorzata Baranska

Download or read book Optical Spectroscopy and Computational Methods in Biology and Medicine written by Malgorzata Baranska and published by Springer Science & Business Media. This book was released on 2013-12-05 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume gives a comprehensive overview of recent progress in various vibrational spectroscopic techniques and chemometric methods and their applications in chemistry, biology and medicine. In order to meet the needs of readers, the book focuses on recent advances in technical development and potential exploitations of the theory, as well as the new applications of vibrational methods to problems of recent general interest that were difficult or even impossible to achieve in the not so distant past. Integrating vibrational spectroscopy and computational approaches serves as a handbook for people performing vibrational spectroscopy followed by chemometric analysis hence both experimental methods as well as procedures of recommended analysis are described. This volume is written for individuals who develop new methodologies and extend these applications to new realms of chemical and medicinal interest.

Optics and Spectroscopy

Author :
Publisher :
ISBN 13 :
Total Pages : 508 pages
Book Rating : 4.4/5 (58 download)

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Book Synopsis Optics and Spectroscopy by :

Download or read book Optics and Spectroscopy written by and published by . This book was released on 1996 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation

Author : G. Maroulis
Publisher : IOS Press
ISBN 13 : 1607507420
Total Pages : 544 pages
Book Rating : 4.6/5 (75 download)

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Book Synopsis Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation by : G. Maroulis

Download or read book Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation written by G. Maroulis and published by IOS Press. This book was released on 2011-05-27 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: The papers collected in this volume in honor of the late Stanisław Kielich cover an impressive range of modern subjects in molecular science. These subjects include, among others, the nonlinear optics of molecules, new approaches to the electronic structure of large molecules, the properties of carbon nanotubes, fluorescence polarization spectroscopy, computational studies of systems of fundamental interest to collision-induced spectroscopy, the simulation of fluids, NLO materials, chemical bonding in complex molecules, the NLO properties of functionalized DNA and the magnetic properties of molecular assemblies. Written by eminent specialists, the papers should offer valuable guidance to a wide community of graduate students and researchers.

Computational Life Sciences

Author : Michael Berthold
Publisher : Springer Science & Business Media
ISBN 13 : 3540291040
Total Pages : 287 pages
Book Rating : 4.5/5 (42 download)

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Book Synopsis Computational Life Sciences by : Michael Berthold

Download or read book Computational Life Sciences written by Michael Berthold and published by Springer Science & Business Media. This book was released on 2005 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molten Salts

Author : Marcelle Gaune-Escard
Publisher : Springer Science & Business Media
ISBN 13 : 9401004587
Total Pages : 408 pages
Book Rating : 4.4/5 (1 download)

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Book Synopsis Molten Salts by : Marcelle Gaune-Escard

Download or read book Molten Salts written by Marcelle Gaune-Escard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: Several state-of-the-art applications of molten salts are presented, such as metal-molten salt systems, room temperature glass formation, and room temperature melts. Several recent examples of applications highlight the importance of molten salts in various industries (batteries, pyrochemical reprocessing of nuclear fuel, synthesis and catalysis). The basic concepts of the structure, dynamics, electrochemistry, interfacial and thermodynamic properties are detailed and relevant experimental methods described. Such fundamental concepts are essential for an in-depth understanding of the physicochemical properties of molten salts in general, including metal-molten salts, glass forming and low temperature melts. Experimental methods for investigating structural, dynamical, electrochemical thermodynamical and interfacial properties are detailed, as also are techniques for data collection and analysis. Scientists, engineers and technologists will find the volume a valuable reference source covering a wide spectrum of fundamental concepts and modern technologies.

Ab Initio Molecular Dynamics

Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)

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Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.